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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14003
- Core Entity Id
- 18732
- Source Entity Count
- 1
- Preferred Name
- Celerin
- Name En
- Pubchem Id
- 156431
- Smiles Canonical
- CC(C)(C=C)C1=CC(=C(C2=C1C=CC(=O)O2)O)OC
- Molecular Formula
- C15H16O4
- Molecular Weight
- 260.2890
- Inchikey
- KATNIMBVOAPAGX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H16O4/c1-5-15(2,3)10-8-11(18-4)13(17)14-9(10)6-7-12(16)19-14/h5-8,17H,1H2,2-4H3
- Isomeric Smiles
- CC(C)(C=C)C1=CC(=C(C2=C1C=CC(=O)O2)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.9708
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6800
- Polar Surface Area
- 55.7600
- Molecular Volume
- 213.6800
- Alogp
- 3.1070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Celerin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Celerin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Celerin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
celerin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H-1-BENZOPYRAN-2-ONE, 5-(1,1-DIMETHYL-2-PROPEN-1-YL)-8-HYDROXY-7-METHOXY-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-BENZOPYRAN-2-ONE, 5-(1,1-DIMETHYL-2-PROPEN-1-YL)-8-HYDROXY-7-METHOXY-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 5-(1,1-dimethyl-2-propenyl)-8-hydroxy-7-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 5-(1,1-dimethyl-2-propenyl)-8-hydroxy-7-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
73815-20-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
73815-20-0
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-7-methoxy-5-(2-methylbut-3-en-2-yl)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-7-methoxy-5-(2-methylbut-3-en-2-yl)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:172503
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:172503
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80224242
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80224242
Role
alias
Source
itcmdb_public
Preferred
No
Name
G99WVK4E7Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
G99WVK4E7Y
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27278960
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27278960
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-G99WVK4E7Y
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-G99WVK4E7Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
旱芹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAN QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wildcelery
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H-1-BENZOPYRAN-2-ONE, 5-(1,1-DIMETHYL-2-PROPEN-1-YL)-8-HYDROXY-7-METHOXY-2H-1-Benzopyran-2-one, 5-(1,1-dimethyl-2-propenyl)-8-hydroxy-7-methoxy-73815-20-08-hydroxy-7-methoxy-5-(2-methylbut-3-en-2-yl)chromen-2-oneCHEBI:172503DTXSID80224242G99WVK4E7YQ27278960UNII-G99WVK4E7Y旱芹HAN QINWildcelery
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020040
Npass
NPC44448
Tcmid
3377
Tcm Id
5829
Pub Chem
156431
Tcmbank
TCMBANKIN025811TCMBANKIN055384
Etcm Ingredient
Celerin
Itcmdb Generated
ITX-INGREDIENT-0A068FBF79F8ITX-INGREDIENT-72ECCA7192FE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.8924
Jx
2.6824
Jy
2.80226
Bic
0.82809
Cic
0.35552
Phi
3.40857
Sic
0.9163
Log D
3.107
Sc 0
19
Sc 1
20
Sc 2
30
Alog P
3.107
Chi 0
14.2067
Chi 1
8.90221
Chi 2
8.4577
In Ch I
InChI=1S/C15H16O4/c1-5-15(2,3)10-8-11(18-4)13(17)14-9(10)6-7-12(16)19-14/h5-8,17H,1H2,2-4H3
Mol Wt
260.289
Pmi X
179.568
Energy
24.55
Sc 3 C
10
Sc 3 P
40
Smiles
CC(C)(C=C)C1=CC(=C(C2=C1C=CC(=O)O2)O)OC
Zagreb
100
Chi 3 C
2.08828
Chi 3 P
7.14907
Chi V 0
11.1885
Chi V 1
5.8833
Chi V 2
4.89803
Kappa 1
15.39
Kappa 2
5.78
Kappa 3
2.88
Mol Log P
2.970800000000002
Sc 3 Ch
0
Alog P Mr
73.092
Chi 3 Ch
0
Dipole X
-0.83983
Dipole Y
2.89213
Dipole Z
-0.33679
Iac Mean
1.39775
In Ch Ikey
KATNIMBVOAPAGX-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
旱芹
Admet Bbb
-0.079
Chi V 3 C
1.18565
Chi V 3 P
3.27183
Es Sum D O
11.327
Es Sum T N
0
E Adj Equ
243.936
E Adj Mag
354.413
Hba Count
3
Hbd Count
1
Iac Total
48.9215
Jurs Rasa
0.68426
Jurs Rncg
0.21995
Jurs Rncs
9.5682
Jurs Rpcg
0.3967
Jurs Rpcs
3.64097
Jurs Rpsa
0.31573
Jurs Sasa
428.153
Jurs Tasa
292.971
Jurs Tpsa
135.182
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
70.5384
Shadow Xz
39.0533
Shadow Yz
37.2681
Shadow Nu
1.89455
Tcm Name2
HAN QIN
V Adj Equ
181.343
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/1283.mol2
Reference
19
Chi V 3 Ch
0
Dipole Mag
3.03037
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.053
Es Sum Ss O
10.222
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6763
Kappa 2 Am
4.73539
Kappa 3 Am
2.25538
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.735
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.779
Es Sum Aas N
0
Es Sum D Ch2
3.815
Es Sum Dds N
0
Es Sum Ds Ch
4.765
Es Sum Dss C
-0.516
Es Sum S Ch3
5.416
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-174.551
Jurs Dpsa 3
58.9997
Jurs Fnsa 1
0.70384
Jurs Fnsa 2
-1.13967
Jurs Fnsa 3
-0.1185
Jurs Fpsa 1
0.29615
Jurs Fpsa 2
0.2169
Jurs Fpsa 3
0.0193
Jurs Pnsa 1
301.352
Jurs Pnsa 2
-487.95
Jurs Pnsa 3
-50.7334
Jurs Ppsa 1
126.801
Jurs Ppsa 3
8.26627
Jurs Wnsa 1
129.025
Jurs Wnsa 2
-208.917
Jurs Wnsa 3
-21.7217
Jurs Wpsa 1
54.2904
Jurs Wpsa 3
3.53923
Num Pi Bonds
0
Tcm Name En
Wildcelery
Admet Psa 2 D
55.976
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.349
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
3.107
Admet Ext Ppb
0.396053
Drug Likeness
0.68
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
1
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
11
Organic Count
19
Rad Of Gyration
2.42891
Shadow Xyfrac
0.60444
Shadow Xzfrac
0.59404
Shadow Yzfrac
0.60503
Strain Energy
23.71
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
260.105
Molecular Sasa
443.515
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.1602
Shadow Ylength
10.4567
Shadow Zlength
5.89066
Admet Bbb Level
2
Isomeric Smiles
CC(C)(C=C)C1=CC(=C(C2=C1C=CC(=O)O2)O)OC
Molecular Savol
391.671
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.09828
Admet Solubility
-3.836
Canonical Smiles
CC(C)(C=C)C1=CC(=C(C2=C1C=CC(=O)O2)O)OC
Herb Alias Names
UNII-G99WVK4E7YG99WVK4E7Y73815-20-02H-1-Benzopyran-2-one, 5-(1,1-dimethyl-2-propenyl)-8-hydroxy-7-methoxy-2H-1-BENZOPYRAN-2-ONE, 5-(1,1-DIMETHYL-2-PROPEN-1-YL)-8-HYDROXY-7-METHOXY-DTXSID80224242CHEBI:1725038-hydroxy-7-methoxy-5-(2-methylbut-3-en-2-yl)chromen-2-oneQ27278960
Minimized Energy
0.84
Molecular Weight
260.100
Molecular Volume
213.68
Molecular Weight
260.28 g/mol
Num Macro Chains
0
Molecular Formula
C15H16O4
Molecular Formula
C15H16O4
Molecular Formula
C15H16O4
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.761
Admet Ext Hepatotoxic
-3.7598
Admet Unknown Alog P98
0
Molecular Surface Area
282.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.205
Admet Ext Ppb Applicability#Md
11.8791
Fda Maximum Daily Dose (Fdamdd)
0.272
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.0414
Admet Ext Ppb Applicability#Mdpvalue
0.122843
Molecular Fractional Polar Surface Area
0.197
Admet Ext Hepatotoxic Applicability#Md
10.5277
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.024925
Quantitative Estimate Of Drug Likeness（Qed）
0.680